(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide

C20H18FN3O — CID 156839080

IUPAC(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2cnccc12)[C@H]1CNC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O/c21-15-6-4-13(5-7-15)17-11-23-12-18(17)20(25)24-19-3-1-2-14-10-22-9-8-16(14)19/h1-10,17-18,23H,11-12H2,(H,24,25)/t17-,18+/m1/s1
InChIKeySYEQIZLJXKMXGI-MSOLQXFVSA-N
MW335.38 g/mol
LogP3.32
Rot. Bonds3

About (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide

(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide (PubChem CID 156839080) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
PubChem CID156839080
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2cnccc12)[C@H]1CNC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O/c21-15-6-4-13(5-7-15)17-11-23-12-18(17)20(25)24-19-3-1-2-14-10-22-9-8-16(14)19/h1-10,17-18,23H,11-12H2,(H,24,25)/t17-,18+/m1/s1
InChIKeySYEQIZLJXKMXGI-MSOLQXFVSA-N
XLogP3.32
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 166790482
N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 162471099
(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 162470972
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685216
[(3R,4S)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 166790453
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
N-isoquinolin-5-ylpiperidine-3-carboxamide
CID 43702210
(3R,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 175826709
4-hydroxy-N-isoquinolin-5-ylpyrrolidine-2-carboxamide
CID 43702244

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide (CID 156839080) is (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide is O=C(Nc1cccc2cnccc12)[C@H]1CNC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide?
The InChIKey is SYEQIZLJXKMXGI-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18FN3O/c21-15-6-4-13(5-7-15)17-11-23-12-18(17)20(25)24-19-3-1-2-14-10-22-9-8-16(14)19/h1-10,17-18,23H,11-12H2,(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide?
(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156839080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).